(5S)-5-[({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 774451
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H30N4O4/c1-16-22(31-3)7-6-20(24(16)32-4)25-28-21(17(2)33-25)15-29(13-18-9-11-26-12-10-18)14-19-5-8-23(30)27-19/h6-7,9-12,19H,5,8,13-15H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: IOJWDZVWNMPIPZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-[({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one
• Synonyms: (5S)-5-{[{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(4-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.98867995
• LogD (pH = 7.4): 2.103425
• Log P: 2.17585
• Molar Refractivity: 135.4216 cm^3
• Polarizability: 48.741447 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.58
• LOG S: -1.91
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7